Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals
| dc.contributor.author | Özbakır Işın, Dilara | |
| dc.contributor.author | Erdoğan, Şaban | |
| dc.date.accessioned | 2024-03-08T05:06:31Z | |
| dc.date.available | 2024-03-08T05:06:31Z | |
| dc.date.issued | 2023 | tr |
| dc.department | Fen Fakültesi | tr |
| dc.description.abstract | Naturally occurring flavonoids, naringenin (N) and hesperetin (H), weretheoretically investigated for their ability to scavenge nitric oxide, peroxy,and methoxy radicals in gas, water, and benzene solvent media.BMK/6-311+G(d,p) level of theory was used to for determine antiradical activ-ity of the selected compounds and the calculation of reaction enthalpies relatedto three possible mechanisms of free radical scavenging activity, namely,hydrogen atom transfer (HAT), single electron transfer–proton transfer(SET-PT), and sequential proton loss electron transfer (SPLET). When theresults were examined, it was seen that the SET-PT mechanism was not aneffective antioxidant effect mechanism in any solvent medium. In addition, inthe absence of any radicals, HAT in the gas phase, SPLET in the water phase,and HAT and SPLET in the benzene phase are in competition. When theinvestigated antioxidants were examined in the presence of various radicals interms of their antiradical scavenging properties, it was observed that theSET-PT mechanism was not possible in all radicals and all solvent phases dueto positive ionization potential (IP) values. In addition, it was determined thatthe SPLET mechanism pathway was the most likely mechanism pathway withall the radicals examined. In addition, molecular docking calculations of thestudied molecules were made to compare the activities against to humanperoxiredoxin-5 (HP5), a protein with antioxidant properties. | tr |
| dc.identifier.doi | 10.1002/poc.4479 | en_US |
| dc.identifier.scopus | 2-s2.0-85145060589 | en_US |
| dc.identifier.scopusquality | N/A | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/14990 | |
| dc.identifier.wos | WOS:000903038100001 | en_US |
| dc.identifier.wosquality | Q3 | |
| dc.indekslendigikaynak | Web of Science | en_US |
| dc.indekslendigikaynak | Scopus | en_US |
| dc.language.iso | en | en_US |
| dc.relation.publicationcategory | Rapor | tr |
| dc.rights | info:eu-repo/semantics/openAccess | tr |
| dc.subject | DFT, flavonoids, hesperetin, naringenin, radical, reactive nitrogen species | tr |
| dc.title | Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals | en_US |
| dc.type | Article | en_US |
Dosyalar
Orijinal paket
1 - 1 / 1
Yükleniyor...
- İsim:
- J of Physical Organic Chem - Erdoğan - Molecular docking and A DFT study on the antiradical activity of naringenin (1).pdf
- Boyut:
- 736.84 KB
- Biçim:
- Adobe Portable Document Format
- Açıklama:
Lisans paketi
1 - 1 / 1
Küçük Resim Yok
- İsim:
- license.txt
- Boyut:
- 1.44 KB
- Biçim:
- Item-specific license agreed upon to submission
- Açıklama:
